Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10233069

Structure

InChI Key JHJLKWHUMFLDJE-UHFFFAOYSA-N
Smiles OCCCNc1c(cc(Cl)cc1)[N+](=O)[O-]
InChI
InChI=1S/C9H11ClN2O3/c10-7-2-3-8(11-4-1-5-13)9(6-7)12(14)15/h2-3,6,11,13H,1,4-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11Cl1N2O3
Molecular Weight 230.05
AlogP 2.04
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 75.4
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 84145-68-6
NORMAN SUSDAT
PubChem 603976
ChemSpider 525049.0